Dy3Fe2Si3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9442 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Dy3Fe2Si3

MP-ID

mp-9442

Elements

Sites

Density

7.7615

g/cm³

Volume

292.44

Å³

Cell a

5.6546

Cell b

5.6546

Cell c

13.5973

α Angle

90.00

β Angle

90.00

γ Angle

137.73

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
23.39	3.8035	17.5	(1,0,0)
24.30	3.6629	32.8	(1,0,1)
25.92	3.4375	49.3	(1,-1,3)
26.22	3.3993	5.6	(0,0,4)
26.86	3.3194	23.8	(1,0,2)
30.69	2.9136	2.1	(1,0,3)
31.31	2.8573	9.4	(1,-1,4)
33.66	2.6629	7.4	(2,-1,0)
34.00	2.6371	12.8	(2,-2,0)
34.32	2.6133	79.7	(2,-1,1)
34.65	2.5889	18.3	(2,-2,1)
35.42	2.5346	100.0	(1,0,4)
36.23	2.4795	13.9	(2,-1,2)
36.55	2.4586	4.5	(2,-2,2)
37.20	2.4171	25.5	(1,-1,5)
39.24	2.2960	39.2	(2,-1,3)
39.54	2.2794	22.4	(2,-2,3)
39.78	2.2662	21.4	(0,0,6)
43.15	2.0963	12.8	(2,-1,4)
43.43	2.0836	1.5	(2,-2,4)
44.43	2.0389	35.5	(1,1,0)
47.81	1.9026	1.1	(2,-1,5)
50.04	1.8228	2.9	(1,-1,7)
52.02	1.7581	3.2	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.62793

eV/atom

Energy/atom

-6.51182

eV/atom

Energy above Hull

0.0274

eV/atom

Uncorrected Energy

-6.5385

eV/atom

Volume/atom

18.28

Å³

c/a Ratio

2.4046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0052

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.375

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

1.1759

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.841%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3168

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.400

Family

Dy-rich Multi-Component

Matrix Element

Dy · 0.375

Related Tasks

Related computation task IDs (5)

aaadhowt aaadnnxt aaadtgfh aaaeufwl aaafaykg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9442

Reference Citation

The crystal structure and related material properties of Dy3Fe2Si3 were obtained from the Materials Project database (MP-ID: mp-9442, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Dy3Fe2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65462140
_cell_length_b   5.65462140
_cell_length_c   13.59724900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   137.72884616
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Fe2Si3
_chemical_formula_sum   'Dy6 Fe4 Si6'
_cell_volume   292.44273664
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Dy  Dy0  1  0.58030900  0.41969100  0.61198200  1.0
  Dy  Dy1  1  0.41969100  0.58030900  0.38801800  1.0
  Dy  Dy2  1  0.41969100  0.58030900  0.11198200  1.0
  Dy  Dy3  1  0.58030900  0.41969100  0.88801800  1.0
  Dy  Dy4  1  0.13541300  0.86458700  0.25000000  1.0
  Dy  Dy5  1  0.86458700  0.13541300  0.75000000  1.0
  Fe  Fe6  1  0.28452100  0.71547900  0.91956300  1.0
  Fe  Fe7  1  0.71547900  0.28452100  0.08043700  1.0
  Fe  Fe8  1  0.71547900  0.28452100  0.41956300  1.0
  Fe  Fe9  1  0.28452100  0.71547900  0.58043700  1.0
  Si  Si10  1  0.87384500  0.12615500  0.53977400  1.0
  Si  Si11  1  0.12615500  0.87384500  0.46022600  1.0
  Si  Si12  1  0.12615500  0.87384500  0.03977400  1.0
  Si  Si13  1  0.87384500  0.12615500  0.96022600  1.0
  Si  Si14  1  0.82381400  0.17618600  0.25000000  1.0
  Si  Si15  1  0.17618600  0.82381400  0.75000000  1.0

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